I think that wavefunctions are saved to file (in the internal format used by QE) at the end of each scf calculation in a structural optimization run, because of the way the interpolation algorithm works. If one doesn't use wave function interpolation there is no need to save the wavefunctions. I am not sure the current implementation is smart but improving it would require some work
Paolo On Wed, Oct 7, 2020 at 4:39 PM Takahiro Chiba < [email protected]> wrote: > Dear Mr. Marchand, Dr. Giannozzi, and all QE users, > > No "pwscf.wfcN" was found in "wfcdir" because he did calculation='scf' > and disk_io='low', I suspect. When I do "relax" calculation with > disk_io='low' option, QE 6.5 with intel MPI 18 on CentOS 6 does write > "pwscf.wfcN" in "wfcdir", where N is the number of MPI processes. > > By the way, I would be glad if you would change the default behavior > of 'wfcdir'. Like ESPRESSO_TMPDIR, using the ESPRESSO_WFCDIR > environment variable if set is better for me. > > Best regards, > > ---Sender--- > Takahiro Chiba > Undergraduate at Hokkaido University > [email protected] > ----- > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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